Summary

IMPPAT Phytochemical identifier: IMPHY004244

Phytochemical name: Gadain

Synonymous chemical names:
gadain

External chemical identifiers:
CID:100949515, ZINC:ZINC000013462926

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Chemical structure information

SMILES:
O=C1OC[C@H](/C/1=C/c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6-/t14-/m1/s1

InChIKey:
CMJGAYUQSLJSCR-IJENKCAZSA-N

DeepSMILES:
O=COC[C@H]/C/5=C/cccccc6)OCO5))))))))))Ccccccc6)OCO5

Functional groups:
c/C=C1/CCOC1=O, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccc3c(c2)OCO3)C1=Cc1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1OCC(CC2CCC3OCOC3C2)C1CC1CCC2OCOC2C1

Scaffold Graph level:
CC1CCC(CC2CCC3CCCC3C2)C1CC1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans

NP-Likeness score: 0.901

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Chemical structure download